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Chemical ID: 6044446

CN1C2=C(C(NC1=O)c3cccc(c3)OCc4ccccc4)C(=O)N(C2)CCN5CCOCC5

Chemical ID:

6044446

Name [?]:

5-(3-benzyloxyphenyl)-2-methyl-8-(2-morpholinoethyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

CN1C2=C(C(NC1=O)c3cccc(c3)OCc4ccccc4)C(=O)N(C2)CCN5CCOCC5

InChi [?]:

InChI=1/C26H30N4O4/c1-28-22-17-30(11-10-29-12-14-33-15-13-29)25(31)23(22)24(27-26(28)32)20-8-5-9-21(16-20)34-18-19-6-3-2-4-7-19/h2-9,16,24H,10-15,17-18H2,1H3,(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,11,18,22,10,12,28,27,30,34,31,33,14,26,16,17,9,13,3,4,5,23,7,6,2,29,25,24,8,32,15/E:(3,4)(6,7)(12,13)(14,15)/rA:34cCNCCCNCOCCCCCCOCCCCCCCCONCCCNCCOCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s4;d23;s23;s3s25;s25;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₄O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4779
Area:	709.053
Solvation:	-6.24847
Coulombic:	-68.5863

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.541
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.21
LogP (Chemaxon):	0.71

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value